ChemSpider 2D Image | bromobutide | C15H22BrNO

bromobutide

  • Molecular FormulaC15H22BrNO
  • Average mass312.245 Da
  • Monoisotopic mass311.088470 Da
  • ChemSpider ID47944

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(RS)-2-Bromo-3,3-dimethyl-N-(1-methyl-1-phenylethyl)butyramide
1X1&1&YEVMX1&1&R [WLN]
2-Brom-3,3-dimethyl-N-(2-phenyl-2-propanyl)butanamid [German] [ACD/IUPAC Name]
2-Brom-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamid [German]
2-Bromo-3,3-dimethyl-N-(1-methyl-1-phenylethyl)butanamide
2-Bromo-3,3-dimethyl-N-(2-phenyl-2-propanyl)butanamide [ACD/IUPAC Name]
2-Bromo-3,3-diméthyl-N-(2-phényl-2-propanyl)butanamide [French] [ACD/IUPAC Name]
2-Bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide
2-Bromo-3,3-dimethyl-N-(α,α-dimethylbenzyl)butyramide
2-Bromo-3,3-dimethyl-N-N-(a,a-dimethylbenzyl)butyramide
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S 4347 [DBID]
S 47 [DBID]
S-4347 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2052 (estimated with error: 89) NIST Spectra mainlib_334048
      1879 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min)=>20C/min=>150C=>10C/min=>280C(4min); CAS no: 74712199; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 83(1), 2000, 61-77.) NIST Spectra nist ri
      1887 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50 C(1min)->20C/min->200C->10C/min->280C (1.5min); CAS no: 74712199; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M., Monitoring of herbicides in river water by gas chromatography-mass spectrometry and solid-phase extraction, J. Chromatogr. A, 754, 1996, 159-168.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1887 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 74712199; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      1879 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 150 0C ^ 10 0C/min -> 280 0C; CAS no: 74712199; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A., Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry, J. AOAC International, 88(5), 2005, 1440-1451.) NIST Spectra nist ri
    • Retention Index (Linear):

      1912.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 74712199; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 412.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 203.0±26.8 °C
Index of Refraction: 1.525
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 425.31
ACD/KOC (pH 5.5): 2649.92
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 425.31
ACD/KOC (pH 7.4): 2649.91
Polar Surface Area: 29 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 258.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.33
    Log Kow (Exper. database match) =  3.47
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-007  (Modified Grain method)
    MP  (exp database):  180.1 deg C
    Subcooled liquid VP: 1.12E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.32
       log Kow used: 3.47 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.54 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.594 mg/L
    Wat Sol (Exper. database match) =  3.54
       Exper. Ref:  TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Haloacetamides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.908E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (exp database)
  Log Kaw used:  -7.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5231
   Biowin2 (Non-Linear Model)     :   0.0080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0816  (months      )
   Biowin4 (Primary Survey Model) :   3.3361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1343
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8638
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00149 Pa (1.12E-005 mm Hg)
  Log Koa (Koawin est  ): 10.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  0.0142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0677 
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.532 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1333 E-12 cm3/molecule-sec
      Half-Life =     0.961 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.043E+004
      Log Koc:  4.018 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.972 (BCF = 93.73)
       log Kow used: 3.47 (expkow database)

 Volatilization from Water:
    Henry LC:  1.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.277E+005  hours   (3.449E+004 days)
    Half-Life from Model Lake : 9.029E+006  hours   (3.762E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0071          23.1         1000       
   Water     9.33            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.744           1.3e+004     0          
     Persistence Time: 2.79e+003 hr




                    

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